[Wien] Core and valence electron

[Peter Blaha]

It is rather clear that by such large U values you will drive every 
system into a localized state, and will never have the 4f states at Ef.

lstart has NOTHING to do with your final solution. It only provides a 
starting density for the scf cycle.

Of course, by adapting your computational scheme one can get any state 
you like. Eg. just use GGA alone (no U), or put a certain number of 
f-electrons into the core, ....



On 06/11/2014 04:51 PM, Uday wrote:
> Dear Prof. Blaha and Wien2k user,
> I have been trying to calculate DOS of a Eu based mixed valence system
> using GGA+U approximation. I have used U = 8eV, as a standard value for an
> Eu ion.
> Experimentally the compound is known as a mixed valence system with
> valence of Eu = 2.5 (in between 2+ and 3+) but the DOS gives us a fully
> occupied 4f state 2 eV below the Fermi level, just like a localized 4f
> state of a Eu2+ ion. Where as, In a mixed valence state, the 4f state
> should lie at the Fermi level.  Do I need to change something in the input
> file to get the desired result? Like changing the core and valence
> configuration of Eu in lstart? I do this by change the encut of lstart,
> however ,it alwalys say the charge
> leak, so is there anyone can help me?
>
> Any help will be appreciated.
>
>
> Thanks and Regards,
> Uday
> Dept. of Physics
> IIT Kanpur
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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